computational-chemistry
Here are 751 public repositories matching this topic...
Language:All
Sort:Most stars
A deep learning package for many-body potential energy representation and molecular dynamics
- Updated
Nov 5, 2025 - Python
MDAnalysis is a Python library to analyze molecular dynamics simulations.
- Updated
Nov 5, 2025 - Python
A curated list of Python packages related to chemistry
- Updated
Sep 21, 2025
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- Updated
Sep 7, 2025 - C++
WebGL accelerated JavaScript molecular graphics library
- Updated
Oct 5, 2025 - Jupyter Notebook
NequIP is a code for building E(3)-equivariant interatomic potentials
- Updated
Nov 5, 2025 - Python
A deep learning framework for molecular docking
- Updated
Nov 3, 2025 - C++
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
- Updated
Nov 26, 2023 - Python
Semiempirical Extended Tight-Binding Program Package
- Updated
Aug 1, 2025 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
- Updated
Nov 6, 2025 - Fortran
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
- Updated
Oct 31, 2025
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
- Updated
Nov 5, 2025 - C++
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
- Updated
Jun 17, 2023
Density-functional toolkit
- Updated
Nov 4, 2025 - Julia
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- Updated
Oct 27, 2025 - Python
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
- Updated
Sep 7, 2025 - Python
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
- Updated
May 17, 2023 - Python
Parsers and algorithms for computational chemistry logfiles
- Updated
Oct 31, 2025 - Python
Powerful, efficient particle trajectory analysis in scientific Python.
- Updated
Nov 3, 2025 - C++
Improve this page
Add a description, image, and links to thecomputational-chemistry topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with thecomputational-chemistry topic, visit your repo's landing page and select "manage topics."